N-(5-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

ID: ALA4473365

Chembl Id: CHEMBL4473365

PubChem CID: 155536330

Max Phase: Preclinical

Molecular Formula: C28H36ClN7O4S

Molecular Weight: 602.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C

Standard InChI:  InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)

Standard InChI Key:  GDRLJBDXWDATLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4473365

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 602.16

Molecular Weight (Monoisotopic): 601.2238

AlogP: 4.93

#Rotatable Bonds: 13

Polar Surface Area: 128.79

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.57

CX Basic pKa: 8.87

CX LogP: 4.69

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -1.40

References

1. Jang J, Son JB, To C, Bahcall M, Kim SY, Kang SY, Mushajiang M, Lee Y, Jänne PA, Choi HG, Gray NS..  (2017)  Discovery of a potent dual ALK and EGFR T790M inhibitor.,  136  [PMID:28528303] [10.1016/j.ejmech.2017.04.079]

Source

Source(1):

• Scientific Literature